9403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 21 21 23 23 23 24 24 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 8 20 20 22 65 5 8 9 14 6 10 30 7 13 31 11 15 32 12 33 11 34 35 12 36 37 38 39 40 41 16 42 43 44 45 46 17 18 17 47 48 19 21 49 22 50 23 22 51 25 52 53 25 26 27 54 55 56 28 57 58 29 59 60 29 61 62 63 64 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 8 9 14 1 1 5 4 10 6 30 2 1 6 5 7 13 31 1 1 7 6 15 11 32 2 1 8 1 12 4 33 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 9.1857 10.8321 2.5357 7.9288 7.9288 7.0628 6.1968 8.875 7.0628 8.875 6.1968 9.4586 7.0789 7.9288 5.2868 6.1808 5.2787 4.3599 4.3433 10.1642 3.412 3.4037 10.4749 11.764 11.4534 12.7156 11.1777 12.7174 11.7668 8.0188 7.8022 6.9329 9.4875 7.4613 6.6643 8.624 9.4124 5.9847 5.5862 9.9195 9.9195 7.2969 7.688 8.5488 7.9288 7.3088 5.7835 6.5818 4.3719 4.3457 2.8787 10.4543 9.8611 12.2017 11.4739 12.0672 12.8435 13.3323 10.7176 10.7162 13.3338 12.8473 12.02 11.2304 2 0.211 -0.3271 -4.0966 -1.0443 -2.0443 -2.5443 -2.0443 -0.7396 -0.5443 -2.349 -1.0443 -1.5443 -3.5858 -0.0443 -2.5511 -4.1136 -3.5927 -1.9871 -4.1425 0.4172 -2.515 -3.6 1.3677 2.5244 1.5739 2.8318 3.3345 3.8318 4.1425 -2.8895 -2.9636 -1.6193 -0.6434 -0.0693 -0.0693 -2.9159 -2.6582 -0.4617 -1.152 -1.959 -1.1296 -4.1662 -3.4703 -0.0443 0.5757 -0.0443 -4.5895 -4.5864 -1.3672 -4.7625 -2.1988 1.9874 1.455 2.0853 0.9543 1.4866 2.2251 2.8956 3.7501 2.9204 3.7659 4.438 4.7084 4.4534 -3.7846 5 6 5 6 5 8 8 8 8 8 8 4 5 6 7 8 15 15 17 18 19 21 14 30 31 32 1 17 18 19 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 597 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07830000000000000000000000000000001830000003060C0000000000060C10000001A00000800000F14A09802320E80000600880220D2080002000020200008880106088808263282111282700024C01108980788C8F08FA000010000100000C00006000020000080000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-cyclopentylpropanoic acid [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8<I>R</I>,9<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,13S,14S,17S)-13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-cyclopentylpropionic acid [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UOACKFBJUYNSLK-XRKIENNPSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.26644501 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H36O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.26644501 29 5 5 0 0 0 0 0 1 -1